foramsulfuron_CONF175_water

Title:	foramsulfuron_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428041
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF175_water
S	-1.139990	1.675462	-1.043253
O	-0.904724	1.456327	-2.456726
O	-1.573232	2.986064	-0.600245
O	-0.248096	-1.459002	-1.692748
O	-0.400259	1.633414	1.817504
O	-7.169797	-1.162759	0.955342
O	5.925929	-0.833976	1.557673
O	3.781827	-0.147559	-2.500196
N	0.296558	1.286685	-0.317490
N	0.064085	-1.970399	0.495647
N	-5.880150	0.611014	0.287672
N	1.724957	0.946117	1.478312
N	3.823623	0.066832	1.527030
N	2.745869	0.420713	-0.542319
C	-2.304852	0.479064	-0.432630
C	-1.972050	-0.857212	-0.218037
C	-3.591730	0.944605	-0.239688
C	-4.607403	0.069255	0.143963
C	-2.992332	-1.707194	0.186716
C	-0.625445	-1.443890	-0.526526
C	-4.294880	-1.271162	0.358962
C	-0.356221	-1.931262	1.883795
C	1.295696	-2.696258	0.256974
C	0.476932	1.315200	1.040920
C	2.808876	0.454940	0.777537
C	-7.031421	0.007631	0.658407
C	4.871517	-0.422829	0.875985
C	3.799841	-0.080476	-1.180883
C	4.922029	-0.531855	-0.508996
C	5.908540	-0.755224	2.981809
C	2.615608	0.288144	-3.199040
H	-3.827408	1.990343	-0.386976
H	-2.775446	-2.752020	0.366215
H	-5.045002	-1.982509	0.661076
H	-5.967710	1.595901	0.080248
H	-1.094239	-1.156994	2.066909
H	0.507731	-1.720717	2.513756
H	-0.773282	-2.888600	2.200966
H	2.095570	-2.300346	0.883450
H	1.169254	-3.749680	0.513518
H	1.594572	-2.627707	-0.783137
H	1.827636	0.946427	2.485344
H	-7.864200	0.721477	0.664301
H	5.778454	-0.938897	-1.025558
H	5.798857	0.271920	3.327141
H	6.870907	-1.140642	3.305970
H	5.114907	-1.367728	3.407917
H	2.833204	0.140419	-4.252965
H	2.414603	1.345584	-3.026241
H	1.744278	-0.308182	-2.929402
H	1.083090	0.958093	-0.899503

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.777957
S1	N9	1.655763
S1	O3	1.449701
S1	O2	1.449578
O4	C20	1.225844
O5	C24	1.214004
O6	C26	1.215373
O7	C30	1.426418
O7	C27	1.321183
O8	C31	1.427686
O8	C28	1.321140
N9	C24	1.370630
N9	H51	1.032155
N10	C22	1.450911
N10	C23	1.449380
N10	C20	1.340709
N11	C18	1.390698
N11	C26	1.351644
N11	H35	1.010294
N12	C25	1.381022
N12	C24	1.372990
N12	H42	1.012253
N13	C27	1.327294
N13	C25	1.319878
N14	C28	1.330343
N14	C25	1.321802
C15	C16	1.393715
C15	C17	1.382031
C16	C20	1.500900
C16	C19	1.388261
C17	C18	1.394639
C17	H32	1.082038
C18	C21	1.393059
C19	C21	1.384350
C19	H33	1.082091
C21	H34	1.077019
C22	H38	1.091345
C22	H37	1.089767
C22	H36	1.085215
C23	H40	1.091559
C23	H39	1.090421
C23	H41	1.084369
C26	H43	1.096874
C27	C29	1.390184
C28	C29	1.383648
C29	H44	1.079807
C30	H47	1.089304
C30	H45	1.089178
C30	H46	1.086176
C31	H49	1.090157
C31	H50	1.089736
C31	H48	1.086245

Solvation input


CPCM Dielectric	-0.07495276Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1913.37226818	Eh
Nuclear Repulsion	3572.49947922	Eh
Electronic Energy	-5485.87174740	Eh
One Electron Energy	-9727.32704193	Eh
Two Electron Energy	4241.45529453	Eh
Potential Energy	-3819.73456957	Eh
Kinetic Energy	1906.36230139	Eh
Virial Ratio	2.00367714
Dispersion correction	-0.034357356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16789	-9.29080	1.87709
y	-14.02235	12.77582	-1.24653
z	8.42307	-5.98578	2.43729
μ [Debye]			8.43697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37226818	Eh
Final Single Point Energy	-1913.40662553
CPCM Dielectric	-0.07495276	Eh
Nuclear Repulsion	3572.49947922	Eh
Dispersion correction	-0.034357356	Eh

Report data

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